3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 193640
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)N(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO6/c1-4-5-15-10-16-20(12-19(15)30-23(26)24(2)3)29-13-17(22(16)25)14-6-7-18-21(11-14)28-9-8-27-18/h6-7,10-13H,4-5,8-9H2,1-3H3
• InChIKey: VTXBEWWCQQIQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164249550
• PubChem CID: 1427013

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.974327
• LogD (pH = 7.4): 3.974327
• Log P: 3.974327
• Molar Refractivity: 110.5433 cm^3
• Polarizability: 42.450153 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds